ethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate

C17H19Cl2N5O2S — CID 177224442

IUPACethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nccc(Sc3ncc(Cl)nc3N)c2Cl)CC1
InChIInChI=1S/C17H19Cl2N5O2S/c1-2-26-17(25)10-4-7-24(8-5-10)15-13(19)11(3-6-21-15)27-16-14(20)23-12(18)9-22-16/h3,6,9-10H,2,4-5,7-8H2,1H3,(H2,20,23)
InChIKeyINUDQCPQPPROAK-UHFFFAOYSA-N
MW428.35 g/mol
LogP3.69
Rot. Bonds5

About ethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 177224442) has the molecular formula C17H19Cl2N5O2S and a molecular weight of 428.35 g/mol. Its IUPAC name is ethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate
PubChem CID177224442
Molecular FormulaC17H19Cl2N5O2S
Molecular Weight428.35 g/mol
Exact Mass427.06
IUPAC Nameethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nccc(Sc3ncc(Cl)nc3N)c2Cl)CC1
InChIInChI=1S/C17H19Cl2N5O2S/c1-2-26-17(25)10-4-7-24(8-5-10)15-13(19)11(3-6-21-15)27-16-14(20)23-12(18)9-22-16/h3,6,9-10H,2,4-5,7-8H2,1H3,(H2,20,23)
InChIKeyINUDQCPQPPROAK-UHFFFAOYSA-N
XLogP3.69
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid
CID 177224466
6-chloro-3-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]pyrazin-2-amine
CID 142433969
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate
CID 172774199
ethyl 1-(4-amino-2-pyridinyl)piperidine-4-carboxylate
CID 68568819
ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 129499368
ethyl 1-(2-oxo-1H-pyrazin-3-yl)piperidine-4-carboxylate
CID 115650147
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-[4-(4-amino-2-methoxybutyl)piperidin-1-yl]pyrazin-2-amine
CID 123544511
ethyl 1-(5-chloropyrazine-2-carbonyl)piperidine-4-carboxylate
CID 103803169
ethyl 1-(5-chloro-6-methyl-2-pyridinyl)piperidine-4-carboxylate
CID 170716467
2-[1-[4-[3-amino-5-[(4R)-4-amino-8-azadispiro[2.1.55.23]dodecan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol
CID 162523206

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate (CID 177224442) is ethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nccc(Sc3ncc(Cl)nc3N)c2Cl)CC1.
What is the InChIKey of ethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is INUDQCPQPPROAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O2S/c1-2-26-17(25)10-4-7-24(8-5-10)15-13(19)11(3-6-21-15)27-16-14(20)23-12(18)9-22-16/h3,6,9-10H,2,4-5,7-8H2,1H3,(H2,20,23).
What are the key properties of ethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 428.35 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(3-amino-5-chloropyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 177224442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).